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This study presents the theoretical design and evaluation of a triple-junction polymer solar cell architecture, incorporating oligomers of PDCBT, PPDT2FBT, and PDPP3T as donor materials and PC71BM as the electron acceptor. Using density functional theory (DFT) simulations and time-dependent DFT (TD-DFT) methods, the investigation covers essential photovoltaic parameters, including molecular geometries, UV-Vis spectra, and charge transport properties. The device is structured to maximize solar energy absorption across the spectrum, featuring front, middle, and back junctions with band gaps of 1.9 eV, 1.63 eV, and 1.33 eV, respectively. Each layer targets different regions of the solar spectrum, optimizing light harvesting and charge separation. This innovative multi-junction design offers a promising pathway to enhanced power conversion efficiencies in polymer solar cells, advancing the integration of renewable energy technologies. [ABSTRACT FROM AUTHOR]

AbstractPhotocatalytic oxidation is an advanced oxidation technique widely preferred for the removal of pollutants in wastewater. In this work, paramagnetic metallo-phthalocyanines EB2 and EB3 (Co(II)phthalocyanine and Cu(II)phthalocyanine) have been synthesized and characterized. They were interfaced with C3N4 (graphitic carbon nitride) to prepare metallophthalocyanines/C3N4 structures (EB2-C3N4 and EB3-C3N4) using ultrasonic methods. New structures were identified with FT-IR, SEM and TGA. The photocatalytic performances of EB2-C3N4 and EB3-C3N4 for reaction with p-nitrophenol (p-NP) were established. The product selectivity for industrially important benzaldehyde was 85.1% for EB2-C3N4 and 80.6% for EB3-C3N4. EB2-C3N4 showed good potential for p-NP photocatalyic oxidation with high turn-over number (TON) and turn-over frequency (TOF) (390 and 1565) over 15 min. Upon excitation of EB2-C3N4 and EB3-C3N4 with light, 4-nitrophenol was easily reduced to hydroquinone, prompted by electron transfer from C3N4 to phthalocyanine and from phthalocyanine to 4-nitrophenol. Computational investigations were used to determine the energies of the highest occupied molecular orbitals (HOMO) and the lowest unoccupied molecular orbitals (LUMO) of EB2, EB3 and C3N4. [ABSTRACT FROM AUTHOR]

Molecular dynamics method (MD) was used to study the distribution of potassium perfluoro (2-ethoxyethane) sulfonic acid (PESK) in water/gas systems. During the MD process, PES- spontaneously moves to the water surface, which is also the principle by which surfactants act. At equilibrium, most of the fluorocarbon chain faces the gas phase while the sulfonic acid radical faces the water, with a very small quantity of PES- and K+ is still in the bulk solution. The distribution of quantity density and charge density both confirm that PES- is mainly distributed at the water/gas interface. Weak intermolecular interactions were analyzed using the IGMH method, with the main interaction energy between PES- and water coming from h-bonds formed by the oxygen atom in the sulfonic acid group and hydrogen atom in water molecules. There is only van der Waals interaction between K+ and H2O molecules. The strength of the interaction between surfactants and water molecules was studied through energy decomposition. [ABSTRACT FROM AUTHOR]

The density functional theory (DFT) approach has become one of the most gainful means to scrutinize the molecular structure and vibrational spectra are finding well-known use in the applications related to biological systems. The experimental and theoretical on the molecular structure, electronic, and characteristics of 3, 4, 5-Trimethoxybenzaldehyde (TMB) are reported. The structure of the molecule was optimized and structural characteristics were determined by DFT using the wb97xd method with 6-311 G++ (d, p) basis sets. The vibrational assignments were made on the basis of potential energy distribution. A good consistency between the observed and calculated spectra was achieved. The intramolecular charge transfer and second-order perturbation theory of Fock Matrix in Natural bond orbital analysis by means NBO analysis. It shows the electronic stability of the compound arising from hyper conjugative interactions and charge delocalization of that molecule. Besides, the HOMO-LUMO, MEP, and Fukui were performed. In this review, the present benzaldehyde derivatives for skirmishing against bacteria strain Escherichia coli and fungi strain Candida Sp. Spectral and quantum chemical calculations are also discussed. The molecular structure of 3, 4, 5-Trimethoxybenzaldehyde was optimized based on the DFT technique with wb97xd/6-311++G (d, p) basis set. 3, 4, 5-Trimethoxybenzaldehyde was characterized based on FT-IR, FT-Raman, and UV-Vis spectral analysis. Quantum chemical computations are performed to analyze the HOMO-LUMO, Fukui, and MESP property. Molecular docking analysis shows the biological activity. In vitro analysis of the antimicrobial activity of 3, 4, 5-Trimethoxybenzaldehyde was tested against bacterial strain Escherichia coli and fungi strain Candida Spices. [ABSTRACT FROM AUTHOR]

Some spectroscopic and electronic properties of the bioactive compound were presented using density functional theory (DFT), by depending on Gaussian software and Gauss view 6.0 using the DFT/B3LYP method with 3 - 21G (d, p) basis set. This research concerns the spectroscopic and electronic properties of the 2-ethyl-4-thioamideo pyridine (ETP) compound and UV-Vis and IR are thoroughly studied. The low energy gap between high occupied molecular orbital (HOMO) and low unoccupied molecular orbital (LUMO) led to an increase in charge transfer. It was found that the energy gap was 0.14719 eV, and this is due to the calculated band gap decreasing with the formation of charge transfer, which is because of hydrogen bonding between the Several formations. The HOMO-LUMO the calculation presents the fact of electron density transfer. Therefore, The separation energy between HOMO and LUMO is represented as the kinetic stability and also an indicator of the reactivity of the compound. [ABSTRACT FROM AUTHOR]

This study has performed molecular modeling, vibrational dynamics, and thermodynamics of tyramine neurotransmitter and its monohydrate cluster in gas phase. All theoretical calculations for tyramine and its monohydrate cluster are performed at DFT/B3LYP/6‐31++G(d,p) level to optimize the electronic structures and calculation of vibrational frequencies. Most of the vibrational frequencies have been found in good agreement with the experimentally reported IR and Raman frequencies. However, some have been modified. The presence of water monomer decreased highest molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) energy gap of tyramine by 0.07 eV. Themodynamics calculations reveal that thermal energy and specific heats in both the tyramine and its monohydrate clusters are predominantly contributed by vibrational motions while entropy shows only 28% and 26% vibrational contribution in tyramine and its monohydrate cluster, respectively. [ABSTRACT FROM AUTHOR]

Manufacturing of clean energy is an important topic of research for modern life. This paves the way toward investigating easy manufacturing; high-performance energy storage materials. In this sense, conducting polymers such as polyaniline (PANI) are modified with graphene (G) then bound with poly vinylidene fluoride (PVDF) and poly tetrafluoro ethylene (PTFE) to enhance their electronic properties to be used as electrode material in energy storage applications. Furthermore, molecular modeling based on density functional theory at B3LYP/LanL2DZ level of theory was utilized to study the interaction between PANI; G; PVDF and PTFE. Some important properties are calculated such as the total dipole moment (TDM), HOMO/LUMO energy gap (ΔE), and molecular electrostatic potential (MESP). TDM of PANI was found to be 3.994 Debye and increased to 6.010, 9.012, and 9.822 Debye for PANI/G/PTFE, PANI/G/PVDF/PTFE, and PANI/G/PVDF, respectively. ΔE of PANI is 4.353 eV and decreased because of the interaction of PANI with G and polymer binders to reach 3.507, 3.095, and 2.127 eV for PANI/G/PTFE, PANI/G/PVDF, and PANI/G/PVDF/PTFE, respectively. From MESP result, the reactivity and electronic properties increased with the interaction of PANI with G and polymer binders. PANI/G/PVDF/PTFE composite was dedicated as the most suitable candidate for electrode material for many applications. [ABSTRACT FROM AUTHOR]

This study presents the theoretical design and evaluation of a triple-junction polymer solar cell architecture, incorporating oligomers of PDCBT, PPDT2FBT, and PDPP3T as donor materials and PC71BM as the electron acceptor. Using density functional theory (DFT) simulations and time-dependent DFT (TD-DFT) methods, the investigation covers essential photovoltaic parameters, including molecular geometries, UV-Vis spectra, and charge transport properties. The device is structured to maximize solar energy absorption across the spectrum, featuring front, middle, and back junctions with band gaps of 1.9 eV, 1.63 eV, and 1.33 eV, respectively. Each layer targets different regions of the solar spectrum, optimizing light harvesting and charge separation. This innovative multi-junction design offers a promising pathway to enhanced power conversion efficiencies in polymer solar cells, advancing the integration of renewable energy technologies.

In consumer electronics, Organic LED (OLED) has become mainstream display technology. Using organic materials, opto-electronics devices have become extensively desirable for various reasons. One of the fundamental properties i.e., flexibility permits to fabricate electronic circuits on flexible substrates to make these devices bendable and stretchable. This paper provides a review on various terms of OLED like fabrication methods, operation of OLED, its categorization, few OTFT driven OLEDs, stability issues of white OLED and various applications of OLED based on sensors, display, and lighting. Different lighting devices like incandescent bulb, tube light, CFL, LED and OLED are compared on the basis of their efficiency and lifetime. The comparison highlights that the LED provides good lifetime, however, for OLED it depends on the organic semiconducting materials responsible for emission. Different layers such as charge injection layers, transport layers and blocking layer to refine the properties of organic LEDs are also studied and compared. Addition to this, a low-cost methodology is also incorporated for the fabrication of flexible devices. [ABSTRACT FROM AUTHOR]

Charge balance is one of the most important factors for realizing high performance organic light emitting devices (OLEDs). In this work, we provide a novel strategy to improve the charge balance in OLEDs by optimizing the hole injection layer (HIL) as well as the electron transporting layer (ETL) and thereby controlling the charge carrier supplies in the device. First, we develop a p‐dopant material (PD02), with a lowest unoccupied molecular orbit (LUMO) of −4.63 eV, much shallower than that of the commercial material (PD01) of which the LUMO is −5.04 eV. Nevertheless, this enables us to modulate the supply of holes to the emissive layer through tuning doping concentration. We demonstrate that device performances are significantly improved by employing such a scheme. With a 23% molar doping of PD02, a bottom emission red OLED achieves an external quantum efficiency (EQE) of over 30%, an operating voltage of 3.4 V and a LT95 ~15,000 h at 10 mA/cm2, with a Digital Cinema Initiative P3 (DCI‐P3) chromaticity of CIE (X, Y) = (0.68, 0.32). Moreover, the efficiency roll‐off is suppressed up till ~3500 cd/m2, a desirable feature in display applications. The lateral conductivity of by using such HIL is also found to be much lower than that of PD01, resulting in reduced crosstalk among RGB pixels. Next, a new electron transporting material (ETM‐02) with a deep LUMO of −2.86 eV is also introduced to further optimize the charge balance. Although devices with ETM‐02 shows lower voltage and higher EQE, lifetime is compromised. In order to improve lifetime, additional fine tuning of the charge balance is essential. Finally, a second p‐dopant PD03 with a LUMO of −4.91 eV is added to the HIL to further extend the modulation flexibility in the hole injection. A double‐layer HIL consisting of 8 nm of HTM:16% PD02 and 2 nm of HTM:3% PD03, where the former is in contact with anode, is adopted in the device structure. The bottom emission deep red device achieve EQE over 30%, an operating voltage of 3.2 V and an improved LT95 ~13,000 h at 10 mA/cm2 with a BT.2020 range chromaticity of CIE (X, Y) = (0.701, 0.299). In the double HIL configuration, the introduction of PD03 provides one more parameter for tuning and therefore improves the overall device performances. [ABSTRACT FROM AUTHOR]

In the present communication, this study has modeled protonated PtFn (n = 1–6), a new series of superacids. The calculated vertical de‐attachment energy (VDE) of PtFn (n = 1–6) reestablishes the superhalogenic behavior. The vibrational frequency, dissociation energy through the HF channel, and optimized geometries are utilized to discuss the stability of HPtFn (n = 1–6). The deprotonation energy of HPtFn is used to calculate the acidic strength of HPtFn (n = 1–6). The acidity of protonated PtFn (n = 1–6) is directly related to its counterpart superhalogen anions. The computed correlation factor (R2 = 0.9754) shows that VDE is directly associated with acidity. The mechanism of acidity of HPtFn (n = 1–6) is described by using natural bond orbital analysis charges on atoms. The electronic properties of HPtFn (n = 1–6) are calculated using the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy. The nature of chemical reactivity is also determined by the HOMO–LUMO plot of HPtFn (n = 1–6). It has formed the supersalts using superacids HPtFn (n = 1–6) and superbase (OLi3OH), and the nature of supersalts is compared with traditional salt LiF. The most stable conformers of supersalts PtFnOLi3 (n = 2–6) are analyzed for optoelectronic properties. It has computed the dissociation of supersalts through neutral and anions through superhalogns and superalkalis. The computed results show that PtF4OLi3 favors dissociation through anions as in traditional salts. The nonlinear optical parameters are calculated using dipole moment, mean polarizability, anisotropic polarizability, molar reflectivity (MR), order parameters, and hyperpolarizability of PtFnOLi3 (n = 2–4). The estimated nonlinear optical properties parameters are compared with corresponding parameters of traditional salt LiF by the same level theory. [ABSTRACT FROM AUTHOR]

2,5-Bis(4-dimethylaminophenyl)-1,3,4-oxadiazole (DAPO), 2-acetylthiophene thiosemicarbazone (2-AT), 2-hydroxyphenyl-5-mercapto-1-oxa-3,4-diazole (HMO), and 2-cinnamyl-5-mercapto-1-oxa-3,4-diazole (CMO) have been studied by measurement several quantum chemical parameters such as EHOMO, ELUMO, bandgap energy, softness, hardness, electrophilicity, nucleophilicity, and Fukui function analysis. The best corrosion inhibition efficiency was evaluated through a comparison between theoretical and experimental results. In gas and aqueous phases, protonated and nonprotonated species were investigated for their electronic structures in order to discover the factors and reasons behind corrosion inhibition. A theoretical study of all the studied compounds in gas and aqueous phases was investigated by employing the density functional theory (DFT) at 6–311++G(d, p) basis set and Becke's three parameters hybrid exchange–correlation functional (B3LYP). The molecules are calculated using quantum computational chemistry calculations such as Gaussian09 software. The experiments were carried out on carbon steel and HCL. Carbon steel is the most often used steel because it combines outstanding mechanical qualities with a low cost. One of the most commonly utilized agents for these purposes is HCl solution. On the other hand, steel and ferrous alloys are likely to corrode under certain conditions. One of the most effective strategies for protecting metals against corrosion is corrosion inhibitors, and they are becoming more common. [ABSTRACT FROM AUTHOR]

We have simulated the effect of changing the end groups in BTP core with five organic units of 1,3-Indandione (IN), 2-thioxothiazolidin-4-one (Rhodanine), propanedinitrile (Malononitrile), (2-(6-oxo-5,6-dihydro-4H-cyclopenta[c]thiophen-4-ylidene)malononitrile) (CPTCN) and 2-(3-oxo-2,3-dihydroinden-1-ylidene (IC), and two halogenated units of (4F) IC and (4Cl) IC on the optical and photovoltaic properties of the BTP DA'D core molecular unit. Thus modified, seven molecular structures are considered and their optical properties, including HOMO and LUMO energies and absorption spectra are simulated in this paper. On the basis of HOMO and LUMO energies, it is found that two of the seven molecules, BTP-IN and BTP-Rhodanine, can act as donors and the other four, BTP-(4F) IC, BTP-(4Cl) IC, BTP-CPTCN and BTP-IC, as acceptors in designing bulk heterojunction (BHJ) organic solar cells (OSCs). Using these combinations of donors and acceptors in the active layer, eight BHJ OSCs, such as BTP-IN: BTP-(4F) IC, BTP-IN: BTP-(4Cl) IC, BTP-IN: BTP-CPTCN, BTP-IN: BTP-IC, BTP-Rhodanine: BTP-(4F) IC, BTP-Rhodanine: BTP-(4Cl) IC, BTP-Rhodanine: BTP-CPTCN and BTP-Rhodanine: BTP-IC, are designed, and their photovoltaic performance is simulated. The photovoltaic parameters J s c , V o c and FF for all eight BHJ OSCs and their power conversion efficiency (PCE) are simulated. It is found that the BHJ OSC of the BTP-IN: BTP-CPTCN donor–acceptor blend gives the highest PCE (14.73%) and that of BTP-Rhodanine: BTP-(4F) IC gives the lowest PCE (12.07%). These results offer promising prospects for the fabrication of high-efficiency BHJ OSCs with the blend of both donor and acceptor based on the same core structure. [ABSTRACT FROM AUTHOR]

The ever-increasing rate of resistance to existing antibiotics by Salmonella typhi has made the search for novel drug candidates a necessity. In this study, Molecular docking technique was used to screen 18 bioactive quinoline derivatives against DNA gyrase of Salmonella typhi using PyRx graphical user interface of AutoDock Vina software. Ligand with the best binding affinity against the target macromolecule was used as prototype to design novel analogues with enhanced potencies. With the aid of Swiss ADME online server and Osiris DataWarrior v5.5.0 programme, the absorption, distribution, metabolism, excretion and toxicity (ADMET) profiles of the ligands were evaluated and their electronic properties were computed using density functional theory (DFT) method of Spartan 14.0 software. Ligand 3 (L3) with the best binding affinity (ΔG) value of -10.5 kcal/mol was chosen as a prototype to design La and Lb with ΔG value of -10.7 kcal/mol and -10.8 kcal/mol; binding constant (ka) of 7.04 x 107 and 8.35 x 107; and dissociation constant (kd) of 1.42 x 10-8 and 1.2 x 10-8, respectively. When compared with ciprofloxacin (TG = -7.7 kcal/mol), the ligands could be more potent. Likewise, the ligands were found to possess excellent oral bioavailability and pharmacokinetic profiles. Furthermore, DFT calculations on La and Lb revealed that they possess highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy gap of 3.46 eV and 3.45 eV; and global electrophilicity index of 3.83 eV and 3.96 eV, respectively. The designed ligands tend to be consistent with all the validation protocols deployed in this study and as such could be recommended as novel drug candidates for treatment of Salmonella typhi induced salmonellosis. [ABSTRACT FROM AUTHOR]

The Density Functional Theory (DFT) and time-dependent-DFT method with Becke's three-parameter Lee-Yang–Parr functional approach at a basis set of 6-311G was used to analyze the ground state and excited state properties of newly designed donor–acceptor–donor (D–A–D′) donor molecules based on triphenylamine and carbazole as donor units and benzothiadiazole and its derivatives as acceptor units to make a total of nine potential monomers. The energies associated with highest occupied molecular orbital, lowest occupied molecular orbital, energy gap (Eg), electron excitation (Eopt), exciton binding (Eb) and open-circuit voltage (Voc) were calculated, and the simulated absorption spectra in both gas and chlorobenzene solvent were plotted. The outcomes of replacing the acceptor building unit and substituting the donor units to tailor the optoelectronic properties of the designed monomers were discussed. The monomer molecules A7, A8 and A9 are suitable for [6,6]-phenyl-C61-butyric acid methyl ester because of their small Eg, Eopt, Eb and, more importantly, large Voc values. Suggesting changing the acceptor unit and substituting the donor units of the D–A–D′ seem to be an excellent approach to tailoring the optoelectronic properties of the molecules. [ABSTRACT FROM AUTHOR]

Introduction: N-desmethyl clozapine or norclozapine is a benzodiazepine substituted with chloro and piperazino groups which is a major metabolite of clozapine; a potent and selective 5-HT2C serotonin receptor antagonist. It has a role as a metabolite, a delta-opioid receptor agonist, and a serotonergic antagonist. It is a dibenzodiazepine, a member of piperazines, and an organochlorine compound. Methods: The structure and the ground state energy of the molecules under investigation have been analyzed employing the DFT / B3LYP level. The optimized geometry and their properties such as equilibrium energy, frontier orbital energy, dipole moment, and vibrational frequencies have been used to understand the activity of Norclozapine. Results: The calculated highest occupied molecule orbital or HOMO and the lowest unoccupied molecular orbital or LUMO energies show that charge transfer within the molecule. The vibrational spectra of IR and Raman have been interpreted with the help of the B3LYP level of theory with the 6-31G basis set from the Density function theory. Conclusions: The optimized structural parameters such as bond lengths, and bond angle were determined at B3LYP level theory with a 6-31G basis set. Simulation work of Norclozapine is in process. Simulation report of Norclozapine we will report very soon. [ABSTRACT FROM AUTHOR]

DFT-based quantum mechanical calculations, electron behaviour, biological properties of the Anagrelide with an IUPAC name of (6,7-dichloro-3,5-dihydro-1H-Imidazo[2,1,-b]quinazolin-2-one) is probed using Gaussian 09 W and Gauss View 6 programs, with B3LYP / 6–311++ G (d, p) basis set. The optimized geometrical properties and structure were tabulated and modelled. A systematic approach has been adopted for FTIR and Raman spectroscopic studies and its vibrational PED% assignments, with the help of VEDA software, were employed. NLO properties and its calculations in gas phase, and four sets of green solvents were calculated. Simulated UV spectroscopy analysis was explored using the TD-DFT with the IEFPCM model, and spectrum was made using the help of Gauss-sum. Since there is a correlation between the energy of the FMOs and their optical properties, those orbitals were mapped, and ΔEHomo-Lumo (ΔE) values were evaluated. NBO analysis has been employed to examine the stability, resulting from its intra-molecular and intermolecular hyper conjugative interactions owing to charge delocalization. Mulliken's charges distribution of the title molecule was computed to look at their electrophilic and nucleophilic activities. Analyses of the MESP were carried out for various solvents. Anagrelide was theoretically subjected to an explicit topological surface analysis using the wavefunction analyzer and multiwfn software to look at the compound's reactivity and wave functional properties LOL, and ELF. In order to study the biological activity as an anticoagulant, a platelet aggregation inhibitor, and a vasodilator, Anagrelide was utilized as a ligand with several target proteins in molecular docking and Drug-likeliness. The outcomes of molecular docking experiments proved the ligand's potency as an antifibrinolytic medication.

Context hydrazine compounds based on 1,3,5-triazine were synthesised and their molecular structures were characterised by elemental analysis, Electronic, IR and 1H NMR spectra. The spectral behaviour of the newly prepared compounds in organic solvents of different polarities was extensively studied and correlated to the molecular structure. In this study, 1,3,5-Triazine derivatives (L1, L6, L7, L8) have been subjected to theoretical studies using the Semi-empirical PM3 quantum chemical method. The physical-chemical properties of some Hydrazone derivatives are determined theoretically. The molecular geometry, the Highest Occupied Molecular Orbital (HOMO) - Lowest Unoccupied Molecular Orbital (LUMO) energy gap, molecular hardness (η), ionisation energy (IE), Electron affinity and total energy were analysed, and applications as biological effects were done.

Five membered hetrocyclic moieties have been proved to possess strong biological activities. The compounds 5-(4-chlorophenyl)-3-(coumarin-3-yl)-1H-pyrazole and 5-(4-chlorophenyl)-3-(coumarin-3-yl)isoxazole were synthesized and characterized by IR, 1H and 13C NMR, and high-resolution mass spectrometry. The structural optimization and the interpretation of theoretical vibrational spectra is made by the Gaussian09 software and the B3LYP/6-31G density functional theory (DFT) approach. Bond lengths, bond angles have all been studied. The Mulliken population analysis on atomic charges is performed. The thermodynamic stability in the ground state and reactivity of the compounds in the excited state are explained by the HOMO–LUMO energy gap. The molecular docking study is carried out using PyRx. The anti-oxidant activities of the derivatives were determined by DPPH scavenging assay. The synthesized compound showed remarkable antioxidant activity. The newly synthesized compounds were tested for their anticancer activity against HeLa cell line in vitro by MTT assay method. [ABSTRACT FROM AUTHOR]

The exploration on the redox properties of sodiated quinone molecules as organic cathode material in sodium-ion batteries has been comprehensively studied. As the electrochemical performance of the cathode material is known to depend on the intrinsic molecular properties such as conformations, the present work focuses on the redox properties of sodiated 1,4-benzoquinone (1,4-BQ) conformers employing the density functional theory. Such investigation on the sodiated structures might provide insight on the discharge state of the puckered conformers. The 38 conformers of 1,4-BQ (2 chairs, 6 boats, 6 skew-boats, 12 half-chairs, 12 envelopes) constructed from the torsion angles given by Berces et al. are optimized at B3LYP/6–311 + G(d,p) level of theory and their structural propensities during the reduction process are explored. The influence of puckering over the charge distribution of neutral, anionic and sodiated structures is analysed using the natural bond orbital method. The electrochemical performance of Na incorporated conformers is explored through the calculation of electron affinity, change in Gibbs free energies and redox potentials. The conductor-like polarizable continuum model (C-PCM) is used to include the solvation effects of the electrolyte such as ethylene carbonate. A good correlation between the conformers with more negative lowest unoccupied molecular orbital (LUMO) energies and their redox potentials and electron affinity is observed. Noticeable variation in the frontier energies and redox potentials of the sodiated quinone conformers emphasize the significance of intrinsic molecular level properties to play a major role in the overall electrochemical performance of quinone-like electrode materials in sodium-ion batteries. [ABSTRACT FROM AUTHOR]

The adsorption analysis of some organic inhibitors consisting of benzotriazole, 8-hydroxyquinoline, 2-mercaptobenzothiazole onto aluminum alloy surface based on optimized coordination of binding on the Al–X (Mg, Ga, Si) surface has been accomplished. In this work, the ONIOM approach has been performed with a three-layered level of high level of DFT method using EPR-III, 6-31+G(d,p) and LANL2DZ basis sets by the physico-chemical software of Gaussian 16 revision C.01 program, a medium semi-active part that includes important electronic contributions, and a low level part that has been handled using MM2 force field approaches. The physico-chemical properties of adsorption -surface complexes are one of the principal parameters for determining and choosing the Langmuir adsorption through IR, NMR, UV–Vis, HOMO/LUMO and charge distribution results. Comparing to amounts approved a good agreement among computed results, as well as the correctness of the selected isotherm for the adsorption process of benzotriazole → Al–Mg, benzotriazole → Al–Ga, benzotriazole → Al–Si, 8-hydroxyquinoline → Al–Mg, 8-hydroxyquinoline → Al–Ga, 8-hydroxyquinoline → Al–Si, 2-mercaptobenzothiazole, 2-mercaptobenzothiazole → Al–Mg, 2-mercaptobenzothiazole → Al–Ga, and 2-mercaptobenzothiazole → Al–Si. Nuclear magnetic resonance has certainly has focused on the aluminum shielding in the intra-atomic interaction with magnesium, gallium and silicon and simultaneously interatomic interaction with other atoms in organic inhibitors through variety of high, medium and low layers of ONIOM method. Al–Si with highest fluctuation in the shielding tensors of NMR spectrum generated by intra-atomic interaction leads us to the most influence in the neighbor atoms generated by interatomic reaction. Moreover, based on the computed amounts of UV–Vis spectra for benzotriazole, 8-hydroxyquinoline and 2-mercaptobenzothiazole adsorb on the Al(111)-alloy surface, there are maximum adsorption bands between 200–280 nm for benzotriazole, 225–350 nm for 8-hydroxyquinoline and 210–280 nm for 2-mercaptobenzothiazole, respectively; and maximum adsorption bands for benzotriazole, 8-hydroxyquinoline, and 2-mercaptobenzothiazole has observed around 230, 300, and 240 nm, respectively. [ABSTRACT FROM AUTHOR]

This work aimed to study the natural dye extracted from Indonesian wild plants (Rivina humilis L.) using different solvents. The natural dye was extracted using the maceration method. Three different solvents, namely, aquades, acetone, and ethanol 96%, were used to extract natural dye from Rivina humilis L fruit. The absorbance spectra of the extracted dye were recorded using Ultraviolet-Visible (UV-Vis) spectroscopy. The different spectra of betalain pigment revealed the dye extract's dependence on the solvent. The functional groups of the extracted dye were analyzed using Fourier transform infrared (FTIR) spectroscopy. The adherence of carbonyl and hydroxyl groups from FTIR spectra indicated that this dye could anchor to a semiconducting material, e.g., TiO2, which was commonly used in dye-sensitized solar cells (DSSC). The electrochemical properties of the extracted pigments were studied through higher occupied molecular orbital (HOMO) and lower unoccupied molecular orbital (LUMO) energy levels. Based on the results, the best performance to construct DSSC was achieved by natural dye adsorption with aquades solvent. [ABSTRACT FROM AUTHOR]

In this study, we investigated the abilities of nitrogen and sulfur heterocyclic carbenes of benzotriazole, 2-mercaptobenzothiazole, 8-hydroxyquinoline, and 3-amino-1,2,4-triazole-5-thiol regarding adsorption on an Al-Mg-Si alloy toward corrosion inhibition of the surface. Al-Si(14), Al-Si(19), and Al-Si(21) in the Al-Mg-Si alloy surface with the highest fluctuation in the shielding tensors of the "NMR" spectrum generated by intra-atomic interaction directed us to the most influence in the neighbor atoms generated by interatomic reactions of N → Al, O → Al, and S → Al through the coating and adsorbing process of Langmuir adsorption. The values of various thermodynamic properties and dipole moments of benzotriazole, 2-mercaptobenzothiazole, 8-hydroxyquinoline, and 3-amino-1,2,4-triazole-5-thiol adsorbed on the Al-Mg-Si increased by enhancing the molecular weight of these compounds as well as the charge distribution between organic compounds (electron donor) and the alloy surface (electron acceptor). Finally, this research can build up our knowledge of the electronic structure, relative stability, and surface bonding of various metal alloy surfaces, metal-doped alloy nanosheets, and other dependent mechanisms such as heterogeneous catalysis, friction lubrication, and biological systems. [ABSTRACT FROM AUTHOR]

Our research centers on structural, biological, and electronic properties of N-heterocyclic carbene salts and their silver acetate-based complexes. After theoretical calculations, compounds were synthesized. In the DFT studies, functional of B3LYP was used with the basis set of 6-31++G and LanL2DZ for salts and complexes, respectively. The most stable structures were calculated and non-covalent interactions evaluated. Electronic parameters were checked while calculating their HOMO and LUMO energies so that their biological potential can be evaluated. Density of states were studied to check the electronic densities. Among all compounds, 3 was considered the best with energy gap of 0.121 eV. As all eight compounds have very reasonable HOMO-LUMO energy gaps they were considered feasible to synthesize and have strong biological potentials. Compounds were characterized by FT-IR and NMR spectroscopy. [ABSTRACT FROM AUTHOR]

This study determined the corrosion inhibition levels of benzimidazole (BIA), 1-hydroxybenzotriazole (HBT), methylbenzimidazole (MBI) and 4-phenylimidazole (PIZ). By using simulation, it was possible to have a complete relationship with the experimental work because the results were completely consistent. Density functional theory (DFT) and Monte Carlo simulations were used to calculate several quantum chemical parameters. The molecules are simulated using quantum chemical calculations with Gaussian09 software. Fundamental factors determining the corrosion order of molecules are the highest-energy occupied and lowest-energy unoccupied molecular orbitals (HOMO and LUMO), frontier molecular orbital energy, back donating energy, electrophilicity, nucleophilicity, energy gap ∆E, absolute electronegativity (χ), softness, the number of electrons (∆N) transferred from inhibitors to iron, the dipole moment (μ), the global hardness (η) and the total energy. [ABSTRACT FROM AUTHOR]

We demonstrate improved charge balance in organic light emitting devices (OLEDs) by optimizing the hole injection layer (HIL) to control the hole density through the device. Two novel p‐dopants (PDs), PD02 with a shallow lowest unoccupied molecular orbital (LUMO) at ‐4.63 eV (reported in our previous work) and PD03 with a relatively deep LUMO of ‐4.91 eV were used. A two‐layer HIL consisting of HTM:PD02 and HTM:PD03 introduces new design flexibility to improve charge balance in the light emission layer. Using 16% by mass of PD02 and 3% by mass of PD03, we achieve, (1) a bottom emission deep red device with an external quantum efficiency (EQE) of over 30% at a CIE of (0.701, 0.299), an operating voltage of 3.2 V and LT95~13, 000 h at 10 mA/cm2. In particular, the efficiency roll‐off of this device is greatly reduced, which is highly desirable in the display industry. (2) a top emission deep red device with a current efficiency (CE) of 75 cd/A at a CIE of (0.707, 0.293), an operating voltage of 3.6 V and LT95 over 15, 000 h at 10 mA/cm2. An additional benefit from this novel dual p‐doped HIL approach is its much lower lateral conductivity compared to the standard single HIL device structure, resulting in reduced lateral crosstalk between RGB pixels. [ABSTRACT FROM AUTHOR]

The synthesis and identification of adhesive polymer materials based on urea-formaldehyde and isoamyl alcohol represent a crucial area of research in the field of materials science and industrial applications. This theme explores the advancements, challenges, and potential applications of these adhesive formulations, leveraging techniques such as FT-IR spectra, UV-Vis spectra, and Density Functional Theory (DFT) calculations. The FT-IR and UV-Vis spectra were recorded in the ranges of 4000-600 cm−1 and 200-1100 nm, respectively, and were compared to the spectra that were theoretically obtained. The compound was optimized using the DFT/B3LYp/6–31G(d) basis set in solvents of ethanol.

We have simulated the effect of changing the end groups in BTP core with five organic units of 1,3-Indandione (IN), 2-thioxothiazolidin-4-one (Rhodanine), propanedinitrile (Malononitrile), (2-(6-oxo-5,6-dihydro-4H-cyclopenta[c]thiophen-4-ylidene)malononitrile) (CPTCN) and 2-(3-oxo-2,3-dihydroinden-1-ylidene (IC), and two halogenated units of (4F) IC and (4Cl) IC on the optical and photovoltaic properties of the BTP DA’D core molecular unit. Thus modified, seven molecular structures are considered and their optical properties, including HOMO and LUMO energies and absorption spectra are simulated in this paper. On the basis of HOMO and LUMO energies, it is found that two of the seven molecules, BTP-IN and BTP-Rhodanine, can act as donors and the other four, BTP-(4F) IC, BTP-(4Cl) IC, BTP-CPTCN and BTP-IC, as acceptors in designing bulk heterojunction (BHJ) organic solar cells (OSCs). Using these combinations of donors and acceptors in the active layer, eight BHJ OSCs, such as BTP-IN: BTP-(4F) IC, BTP-IN: BTP-(4Cl) IC, BTP-IN: BTP-CPTCN, BTP-IN: BTP-IC, BTP-Rhodanine: BTP-(4F) IC, BTP-Rhodanine: BTP-(4Cl) IC, BTP-Rhodanine: BTP-CPTCN and BTP-Rhodanine: BTP-IC, are designed, and their photovoltaic performance is simulated. The photovoltaic parameters Jsc, Voc and FF for all eight BHJ OSCs and their power conversion efficiency (PCE) are simulated. It is found that the BHJ OSC of the BTP-IN: BTP-CPTCN donor–acceptor blend gives the highest PCE (14.73%) and that of BTP-Rhodanine: BTP-(4F) IC gives the lowest PCE (12.07%). These results offer promising prospects for the fabrication of high-efficiency BHJ OSCs with the blend of both donor and acceptor based on the same core structure.

Copyright of Baghdad Science Journal is the property of Republic of Iraq Ministry of Higher Education & Scientific Research (MOHESR) and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

In this research, the ability of transition metals (TM)-doped graphene nanosheets to adsorb the toxic gas CO has been investigated. The Langmuir adsorption model was used, with a three-layered ONIOM, using the CAM-B3LYP functional accompanying the LANL2DZ and 6-31+G (d,p) basis sets, and using the Gaussian 16 revision C.01 program, on the complexes of CO adsorbed on (Fe, Ni, Zn)-doped graphene nanosheets. The order of the changes of charge density for the Langmuir adsorption of CO on Fe-doped, Ni-doped, and Zn-doped graphene nanosheets has been investigated. This shows the greatest change of charge density for the Ni-doped graphene nanosheet. However, based on NMR spectroscopy, sharp peaks around the Ni-doped area on the surface of the graphene nanosheet have been observed. In addition, the Ni-doped graphene nanosheet has a large effect on the bond orbitals of C-Ni in the adsorption of CO, having the maximum occupancy. The values of Δ G a d s o , calculated through IR, showed that Δ G a d s , CO →   Fe - doped   GR o has the highest value, because of a charge density transfer from the oxygen atom in carbon monoxide to the Fe-doped graphene nanosheet. The frontier molecular orbitals, HOMO and LUMO, and the band energy gap accompanying some chemical reactivity parameters, have revealed the attributes of the molecular electrical transport of (Fe, Ni, Zn)-doped graphene nanosheets for the adsorption of CO. As a result, since a CO molecule interacts simultaneously with a Fe, Ni, or Zn atom and the C-C nanosheet, at first it might be separated, as in this state a CO atom constructs a physical bond with the Fe, Ni, or Zn atom, and then the other could be adsorbed chemically on the C-C nanosheet surface. Finally, our results have shown that a considerable amount of charge transfer occurs between CO molecules and TM-doped graphene nanosheets after adsorption, which suggests that TM-doped graphene is more sensitive and selective to the adsorption of CO than a pristine graphene surface. [ABSTRACT FROM AUTHOR]

1,2,4-Triazole is a popular scaffold in drug design. According to chemical nature, the triazole ring tends to prototropic tautomerism. Tautomeric phenomena are important for studying the chemical reactivity and interaction of drugs based on triazole with biomolecules in the human body. Theoretical modeling was used to assign structures of newly synthesized 2-(3-hetaryl-1,2,4-triazol-5-yl)anilines. The procedure included quantum-chemical SMD/M06-2X/6–311++G(d,p) calculation of the relative stability for possible tautomers, simulation of UV/vis spectra for the most stable forms, and comparison of the resulting curves with the experimental spectral data taking into account the Boltzmann weighting. The influence of the substituents in triazole ring on tautomeric equilibrium was elucidated. NBO charge distribution, dipole moment, molecular electrostatic potential, and HOMO/LUMO gap for the most stable tautomers were analyzed. [ABSTRACT FROM AUTHOR]

The crystal packing of the title compound is stabilized by intra and intermolecular O-H···N and C-H···O hydrogen bonds. This system of hydrogen bonds involves two neighboring molecules in the same plane. The geometric parameters of 3-acetylanilinium dihydrogen phosphate [3-2ADP] compound in ground state, calculated by density functional theory (B3LYP) and Hartree-Fock (HF) methods with the 3-21G basis set, are in good agreement with the X-ray study, because of the geometry of the crystal structure is subject to intermolecular forces, such as van der Waals interactions and crystal packing forces, while only intramolecular interactions were considered for isolated molecule. The energy gap was found using HOMO and LUMO calculations, the less band gap indicates an eventual charge transfer within the molecule. [ABSTRACT FROM AUTHOR]

Copyright of Journals Kufa for Chamical is the property of Republic of Iraq Ministry of Higher Education & Scientific Research (MOHESR) and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

In the present work, complexes of cobalt(II), copper(II), and zinc(II), 2-amino-4-methylpyrimidineand, and 2,3-diaminopyridine were successfully prepared and characterized using elemental analysis, UV-visible, and FTIR spectroscopy, as well as magnetic susceptibility measurements, molar conductance, TGA analysis, and X-ray diffraction. From elemental and spectral data, the formulae [M(L1)(L2)Cl2(H2O)] (where L1 = AMPY (2-amino-4-methylpyrimidine) and L2 = DAPY(2,3-diaminopyridine)) and M = Co(II) (2), Cu(II) (2), and Zn(II)) for the metal complexes have been proposed. The geometric structures of the mixed-ligand complexes were found to be octahedral around the metal ions, and the XRD patterns showed monoclinic crystal systems with space group P21. The mode of bonding was pentacoordinate for Cu and hexacoordinate for Zn and Co. Different features may result from the fact that not all molecules have the same electron distribution. For example, Zn and Co have larger electron densities in at least one of the chlorides in the HOMO compared with pentacoordinate Cu, which has a small electron distribution on the chloride. Thermal analysis indicated that all metal complexes are stable up to about 88 °C with thermodynamically favored overlapped chemical reactions. Excellent antibacterial and antifungal activity was shown by the three synthesized forms of the complexes. The Zn(II) complex had a high level of antioxidant activity with a DPPH scavenging of 91.5%, whereas the Cu(II) complex had a low level of antioxidant potential (16.5%). The docking tests also showed that all compounds had good binding energy levels (7.2–7.9 kcal mol−1). For this reason, all molecules can easily fit in the receptor protein's catalytic sites. However, the Co(II) complex is shown to be more active. [ABSTRACT FROM AUTHOR]

In this study the preparation of hybrid materials based on reduced graphene oxide (rGO) and conjugated copolymers is reported. By tuning the number and arrangement of thiophenes in the main chain (indacenothiophene or indacenothienothiophene) and the nature of the polymer acceptor (difluoro benzothiadiazole or diketopyrrolopyrrole) semiconducting copolymers were synthesized through Stille aromatic coupling and characterized to determine their molecular characteristics. The graphene oxide was synthesized using the Staudenmaier method and was further modified to reduced graphene oxide prior to structural characterization. Various mixtures with different rGO quantities and conjugated copolymers were prepared to determine the optoelectronic, thermal and morphological properties. An increase in the maximum absorbance ranging from 3 to 6 nm for all hybrid materials irrespective of the rGO concentration, when compared to the pristine conjugated copolymers, was estimated through the UV-Vis spectroscopy indicating a differentiation on the optical properties. Through voltammetric experiments the oxidation and reduction potentials were determined and the calculated HOMO and LUMO levels revealed a decrease on the electrochemical energy gap for low rGO concentrations. The study indicates the potential of the hybrid materials consisting of graphene oxide and high band gap conjugated copolymers for applications related to organic solar cells. [ABSTRACT FROM AUTHOR]

The vibrational spectra of 1-(chloromethyl)-4-fluorobenzene have been studied in the 4000 - 400 cm-1 and 3500 - 50 cm-1 range, by FTIR and FT-Raman, respectively. In this work, structural analysis and vibrational frequencies are performed utilizing the GAUSSIAN 09W program with DFT/B3LYP strategy with basis set 6-311++G (d, p). Least differences are noted between the measured and scaled wavenumbers. The molecular vibrational assignments are confirmed by the PED (potential energy distribution) percentage. Frontier molecular orbital, natural bond orbital and Mullikan charge examinations are employed to explain the reason for intra and intermolecular charge exchange of the molecule. Reactive sites and chemical shifts are investigated by molecular electrostatic potential map and nuclear magnetic resonance analysis. Besides, the polarizability, the first hyperpolarizability, and total dipole moment of the molecule have been computed for describing its NLO activity. [ABSTRACT FROM AUTHOR]

The preparation of novel nitrilium derivatives of closo-dodecaborate anion [B12H11NCR]−, R = n-C3H7, i-C3H7, 4-C6H4CH3, 1-C10H7 is described. Target compounds were obtained in good yields (up to 73%). The synthesis of target borylated nitrilium derivatives was characterised by the simplicity of the chemical apparatus and the absence of the necessity for the purification of desired compounds. The crystal structures of previously obtained [B12H11NCCH3]− and novel [B12H11NCC3H7]− were established with the help of X-ray structure analysis. DFT-analysis of several nitrilium derivatives [B12H11NCR]−, R = CH3, C3H7, 4-CH3C6H4 was carried out. The main peculiarities of the C≡N bond of the exo-polyhedral substituent were revealed in terms of bond lengths, bond orders and atomic charges. The LUMO orbitals of the systems considered were examined for understanding of the electrophilic nature of the nitrilium derivatives of the closo-dodecaborate anion. [ABSTRACT FROM AUTHOR]

The computational modeling of metal oxide clusters for photovoltaic application is carried out by using density functional theory. The structural and electronic properties of heteronuclear (TMFeO3)x molecular clusters (where x = 2, 4, 8 and TM = Sc, Ti, Fe) are investigated in detail. The physical parameters such as energy gap, formation energy, binding energy, and stability are determined. The computed values and trends in electronegativity (χ), chemical potential (μ), hardness (η) and softness (S), positions of highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO), and HOMO-LUMO gap with varying cluster sizes are discussed. The iso-surface plots with relaxed structure related to the frontier MOs are described to shed light on the charge transfer mechanism. In the entire series of the studied clusters, the computed gap of (Fe2O3)8 was found minimal and thus suitable for red light absorption, whereas (TiFeO3)2 exhibited a maximum gap which shows potential for blue light absorption. The clusters exhibiting different values of the gap are found suitable to absorb the solar radiation. HOMO and LUMO position with their energy differences in the clusters are found compatible for applications in photocatalytic and photovoltaic applications. The observed trend in the computed parameters points to the potential of the simulated materials for application in a TiO2-based semiconducting photoanode to harvest sunlight. [ABSTRACT FROM AUTHOR]

We present a systematic density functional theory study to determine the electronic structure of bending 2H-MoS2 layers up to 75° using information from in-situ nanoindentation TEM observations. The results from HOMO/LUMO and density of states plots indicate a metallic transition from the typical semiconducting phase, near Fermi energy level (EF) as a function of bending, which can mainly occur due to bending curvatures inducing a stretching and contracting of sulfur-sulfur chemical bonds located mostly over basal (001)-plane; furthermore, molybdenum ions play a major role in such transitions due to reallocation of their metallic d-character orbitals and the creation of "free electrons", possibly having an overlap between Mo-dx2-y2 and Modz2 orbitals. This research on the metallic transition of 2H-MoS2 allows us to understand the high catalytic activity for MoS2 nanostructures as extensively reported in the literature. [ABSTRACT FROM AUTHOR]

Superatom molecular orbitals (SAMOs) are atom-like molecular orbitals that have been observed in the buckminsterfullerene C60 molecule. We studied the ice-like water cluster (H2O)10 that is expected to be ubiquitous in nature in nanoscale microenvironments at ambient temperatures due to the nanoconfinement effect. We report for the first time the theoretical prediction of the existence of SAMOs in the adamantanoid nanostructured water cluster (H2O)10. The geometry of the adamantanoid water cluster (H2O)10 was optimized using the Restricted Hartree-Fock method and the ab-initio second-order Møller-Plesset perturbation theory (MP2) method, as well as the aqueous solvent phase polarizable continuum method (PCM). The optimized (H2O)10 structure is a distorted adamantanoid that closely matches the crystal structure of (H2O)10 that was previously reported. The theoretical studies using Hartree-Fock (HF), MP2, or Density Functional Theory (DFT) predict that the adamantanoid water cluster (H2O)10 exhibits SAMOs in the low-lying LUMOs. The orbital energies calculated with these methods are reported. The lowest-lying SAMOs in the water cluster (H2O)10 is the most intriguing SAMO due to its s-orbital character and potential to delocalize electrons in a large area that surrounds the cluster. The electron affinity of the water cluster (H2O)10 was calculated using HF, MP2, and DFT methods and the values obtained from each method were (kJ/mol) +74.71, -770.58, and -48.57, respectively. The existence of SAMOs in low-lying LUMO levels indicate of possible supramolecular chemistry of the water clusters with interfacial implications in nanoconfined spaces. Overall, these theoretical results predict new fundamental properties of water clusters that may have deep implications and impact in biological and nanotechnology systems that involve nanostructured water in confined spaces.

In this article computational study by using DFT on quinoxaline derivative is reported. The quantum mechanical analysis of various energies of 9-Chloro-1,2-Dimethyl-10(Methylsulfanyl)Quinoxaline [9Cl1,2Dm10MsQ] in ground state were calculated by using DFT technique, in isolated state and in different solvents, to study the effects of solvents on various energy values. The solvent effect on optimized geometry, Mulliken charge distribution in ground and excited state were analysed. With the help of computed highest occupied molecular orbital (HOMO) - lowest unoccupied molecular orbital (LUMO) gap of 9Cl1,2Dm10MsQ in different medium, we studied the solvation energy, ionization potential, electron affinity, chemical hardness, electron chemical potential, electronegativity and global electrophilic. UV-Vis spectrum and emission energy were obtained using TDDFT technique. The total electron density (TED), potential distribution over molecule by electrostatic potential (ESP) positions of 9Cl1,2Dm10MsQ were found from molecular electrostatic potential (MEP) and frontier molecular orbitals (FMO) simulated. Main aim is to analyse their electronic, thermodynamic and spectroscopic parameters on the basis of the DFT quantum chemical studies and also we are studying the effect of solvent and solute-solvent interactions. The structural, electronic and optical properties for quinoxaline derivative helps in better understanding of molecule in different solvents which helps us to study biological properties of the molecule. This molecule could be useful for designing of optoelectronic components. [ABSTRACT FROM AUTHOR]

[Display omitted] • Corrosion poses a significant challenge for metals and alloys, carrying considerable economic and safety consequences. • Density Functional Theory (DFT) and molecular dynamics simulations (MDS) were used to explore the electronic characteristics of diverse compounds. • The study encompassed key parameters including highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), energy gap (Eg) between ELUMO and EHOMO, dipole moment, global hardness, softness (σ), ionization energy (I), electron affinity (A), electronegativity (χ), back-donation energy, global electrophilicity (ω), electron transfer, global nucleophilicity (ε), and total energy (sum of electronic and zero-point energies). The calculations were executed utilizing the DFT method, employing a 6-311G++(d,p) basis set at the B3LYP level. • The reactive sites were selected using Fukui indices, and the molecular electrostatic potential (MESP) surface was characterized—a Monte Carlo simulation to further understand these chemicals' adsorption behavior on Fe (1 1 0) surfaces. • Our findings revealed that these compounds exhibit corrosion inhibition potential due to their high EHOMO, A, σ, ΔN, ΔE-back-donation, and low Eg, ELUMO, I, and η. Corrosion poses a significant challenge for metals and alloys, carrying considerable economic and safety consequences. Various manufacturing processes, including surface preparation techniques, further exacerbate it. While corrosion inhibitors are employed to safeguard these materials from corrosion, they can also induce oxidative damage. This study aims to determine the corrosion inhibition efficiency of the specified materials. Density Functional Theory (DFT) and molecular dynamics simulations (MDS) were used to investigate the electronic characteristics of diverse compounds. The study included key parameters including highest occupied molecular orbital energy (E HOMO), lowest unoccupied molecular orbital energy (E LUMO), energy gap (Eg) between E LUMO and E HOMO , dipole moment, global hardness, softness (σ), ionization energy (I), electron affinity (A), electronegativity (χ), back-donation energy E b - d , global electrophilicity (ω), electron transfer, global nucleophilicity (ε), and total energy (sum of electronic and zero-point energies). The calculations were executed utilizing the DFT method, employing a 6-311G++(d,p) basis set at the B3LYP level. Our research aimed to rank materials based on their effectiveness in inhibiting corrosion by considering E HOMO, E LUMO, and E g. The order of effectiveness was found to be as follows: S4 > S3 > S1 > Mad1 > Mad3 > Mad4 > P-azo > Bad4. Additionally, our Investigation delved into alterations in electron affinity (A) and ionization potential (I) within different solvent phases, highlighting their importance in determining the chemical reactivity and stability of the studied compounds. The reactive sites were selected using Fukui indices, and the molecular electrostatic potential (MESP) surface was characterized—a Monte Carlo simulation to further understand these chemicals' adsorption behavior on Fe (1 1 0) surfaces. Our findings revealed that these compounds exhibit corrosion inhibition potential due to their high E HOMO, A, σ , Δ N , Δ E -back-donation, and low E g, E LUMO, I , and η. Moreover, our MESP surface analysis demonstrated their ability to donate electrons to the metal's d-orbitals and receive electrons through back-donation. The compounds investigated in this study exhibit the potential to be employed as corrosion inhibitors in various industrial sectors. As a result, through the use and determination of quantum computational chemistry parameters, the level of corrosion resistance was as follows S3 > S1 > Bad4 > Mad4 > Mad3 > S4 > Mad1 > P-azo. [ABSTRACT FROM AUTHOR]